3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methylpropyl)propanamide

• ChemBase编号: 654187
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C23H28N2O2/c1-17(2)16-24-21(26)13-14-23(15-18-9-5-4-6-10-18)19-11-7-8-12-20(19)25(3)22(23)27/h4-12,17H,13-16H2,1-3H3,(H,24,26)
• InChIKey: QIEJKDWKQHUQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-methylpropyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-isobutylpropanamide

理论计算性质

JChem

• Acid pKa: 15.886042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8434215
• LogD (pH = 7.4): 3.8434217
• Log P: 3.8434217
• 摩尔折射率: 107.8028 cm^3
• 极化性: 41.86043 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7